Theoretical investigation on the addition reaction of the germylenoid H₂GeLiCl with acetone

Authors: XIAOLIN ZHANG, BINGFEI YAN, WENZUO LI

Abstract: In this work, theoretical calculations were performed on the addition reaction of the germylenoid H₂GeLiCl with acetone. The DFT M06-2X method was used to optimize the geometries of the whole stationary points on the potential energy surfaces and the QCISD method to calculate the single-point energy. The results reveal that the addition reaction of H₂GeLiCl with acetone firstly generates an oxagermacyclopropane c-H₂GeOC(CH₃)₂ and then c-H₂GeOC(CH₃)₂ further reacts with acetone along two possible pathways, pathway I and pathway II, in which the 2,4-dioxagermolane is formed at the end of pathway I and 2,5-dioxagermolane is formed at the end of pathway II, respectively. According to the calculated barrier heights, we can deduce that the pathway I is more favorable than pathway II. The computational results suggest that this reaction model can provide new inspiration for the synthesis of heterocyclic germanium compounds.

Keywords: H₂GeLiCl, acetone, addition reaction, spiro-Ge-heterocyclic

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